N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride

C111H137ClN30O13S4 — CID 167597873

About N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride

N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride (PubChem CID 167597873) has the molecular formula C111H137ClN30O13S4 and a molecular weight of 2263.23 g/mol. Its IUPAC name is N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride
• PubChem CID: 167597873
• Molecular Formula: C111H137ClN30O13S4
• Molecular Weight: 2263.23 g/mol
• Exact Mass: 2260.96
• IUPAC Name: N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](CC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](CC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](N)C2)n1
• InChI: InChI=1S/2C28H35N7O3S.C25H28N8O2S.C17H19N7S.C10H17NO4.C3H3ClO/c2*1-18-31-24(33-26-30-16-23(39-26)20-7-10-29-11-8-20)15-25(32-18)34-13-9-19(17-34)14-22(36)21-6-5-12-35(21)27(37)38-28(2,3)4;1-3-23(34)33-11-4-5-19(33)24(35)30-18-8-12-32(15-18)22-13-21(28-16(2)29-22)31-25-27-14-20(36-25)17-6-9-26-10-7-17;1-11-21-15(8-16(22-11)24-7-4-13(18)10-24)23-17-20-9-14(25-17)12-2-5-19-6-3-12;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;1-2-3(4)5/h2*7-8,10-11,15-16,19,21H,5-6,9,12-14,17H2,1-4H3,(H,30,31,32,33);3,6-7,9-10,13-14,18-19H,1,4-5,8,11-12,15H2,2H3,(H,30,35)(H,27,28,29,31);2-3,5-6,8-9,13H,4,7,10,18H2,1H3,(H,20,21,22,23);7H,4-6H2,1-3H3,(H,12,13);2H,1H2/t2*19-,21+;18-,19-;13-;7-;/m11000./s1
• InChIKey: JIENVHMAOSPGRJ-XBDACXGXSA-N
• XLogP: 18.38
• TPSA: 519.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 27
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2263.23
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride?

The IUPAC name of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride (CID 167597873) is N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride.

What is the SMILES notation for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride?

The canonical SMILES for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](CC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](CC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](N)C2)n1.

What is the InChIKey of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride?

The InChIKey is JIENVHMAOSPGRJ-XBDACXGXSA-N. The full InChI is InChI=1S/2C28H35N7O3S.C25H28N8O2S.C17H19N7S.C10H17NO4.C3H3ClO/c2*1-18-31-24(33-26-30-16-23(39-26)20-7-10-29-11-8-20)15-25(32-18)34-13-9-19(17-34)14-22(36)21-6-5-12-35(21)27(37)38-28(2,3)4;1-3-23(34)33-11-4-5-19(33)24(35)30-18-8-12-32(15-18)22-13-21(28-16(2)29-22)31-25-27-14-20(36-25)17-6-9-26-10-7-17;1-11-21-15(8-16(22-11)24-7-4-13(18)10-24)23-17-20-9-14(25-17)12-2-5-19-6-3-12;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;1-2-3(4)5/h2*7-8,10-11,15-16,19,21H,5-6,9,12-14,17H2,1-4H3,(H,30,31,32,33);3,6-7,9-10,13-14,18-19H,1,4-5,8,11-12,15H2,2H3,(H,30,35)(H,27,28,29,31);2-3,5-6,8-9,13H,4,7,10,18H2,1H3,(H,20,21,22,23);7H,4-6H2,1-3H3,(H,12,13);2H,1H2/t2*19-,21+;18-,19-;13-;7-;/m11000./s1.

What are the key properties of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride?

N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride has a molecular weight of 2263.23 g/mol, XLogP of 18.38, 27 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride is sourced from PubChem (CID 167597873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).